zinc;2,2-dimethylpropanoate;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate

C19H26O7Zn — CID 86709846

IUPACzinc;2,2-dimethylpropanoate;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate
SMILESCC(C)(C)C(=O)[O-].CCOC(=O)c1[c-]c(OC(=O)OC(C)(C)C)ccc1.[Zn+2]
InChIInChI=1S/C14H17O5.C5H10O2.Zn/c1-5-17-12(15)10-7-6-8-11(9-10)18-13(16)19-14(2,3)4;1-5(2,3)4(6)7;/h6-8H,5H2,1-4H3;1-3H3,(H,6,7);/q-1;;+2/p-1
InChIKeyIVOLPSKSCAKPDO-UHFFFAOYSA-M
MW431.80 g/mol
LogP2.76
Rot. Bonds3

About zinc;2,2-dimethylpropanoate;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate

zinc;2,2-dimethylpropanoate;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate (PubChem CID 86709846) has the molecular formula C19H26O7Zn and a molecular weight of 431.80 g/mol. Its IUPAC name is zinc;2,2-dimethylpropanoate;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate.

Molecular Properties

Compound Namezinc;2,2-dimethylpropanoate;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate
PubChem CID86709846
Molecular FormulaC19H26O7Zn
Molecular Weight431.80 g/mol
Exact Mass430.10
IUPAC Namezinc;2,2-dimethylpropanoate;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate
SMILESCC(C)(C)C(=O)[O-].CCOC(=O)c1[c-]c(OC(=O)OC(C)(C)C)ccc1.[Zn+2]
InChIInChI=1S/C14H17O5.C5H10O2.Zn/c1-5-17-12(15)10-7-6-8-11(9-10)18-13(16)19-14(2,3)4;1-5(2,3)4(6)7;/h6-8H,5H2,1-4H3;1-3H3,(H,6,7);/q-1;;+2/p-1
InChIKeyIVOLPSKSCAKPDO-UHFFFAOYSA-M
XLogP2.76
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.80
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc;2,2-dimethylpropanoate;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate?
The IUPAC name of zinc;2,2-dimethylpropanoate;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate (CID 86709846) is zinc;2,2-dimethylpropanoate;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate.
What is the SMILES notation for zinc;2,2-dimethylpropanoate;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate?
The canonical SMILES for zinc;2,2-dimethylpropanoate;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate is CC(C)(C)C(=O)[O-].CCOC(=O)c1[c-]c(OC(=O)OC(C)(C)C)ccc1.[Zn+2].
What is the InChIKey of zinc;2,2-dimethylpropanoate;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate?
The InChIKey is IVOLPSKSCAKPDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17O5.C5H10O2.Zn/c1-5-17-12(15)10-7-6-8-11(9-10)18-13(16)19-14(2,3)4;1-5(2,3)4(6)7;/h6-8H,5H2,1-4H3;1-3H3,(H,6,7);/q-1;;+2/p-1.
What are the key properties of zinc;2,2-dimethylpropanoate;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate?
zinc;2,2-dimethylpropanoate;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate has a molecular weight of 431.80 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;2,2-dimethylpropanoate;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate is sourced from PubChem (CID 86709846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).